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Understanding transition pathways between two meta-stable states of a molecular system is crucial to advance drug discovery and material design. However, unbiased molecular dynamics (MD) simulations are computationally infeasible because of…

Machine Learning · Computer Science 2025-01-28 Kiyoung Seong , Seonghyun Park , Seonghwan Kim , Woo Youn Kim , Sungsoo Ahn

Recent research has focused on designing neural samplers that amortize the process of sampling from unnormalized densities. However, despite significant advancements, they still fall short of the state-of-the-art MCMC approach, Parallel…

We propose a conditional stochastic interpolation (CSI) method for learning conditional distributions. CSI is based on estimating probability flow equations or stochastic differential equations that transport a reference distribution to the…

Machine Learning · Statistics 2025-08-26 Ding Huang , Jian Huang , Ting Li , Guohao Shen

We present a class of diffusion-based algorithms to draw samples from high-dimensional probability distributions given their unnormalized densities. Ideally, our methods can transport samples from a Gaussian distribution to a specified…

Machine Learning · Computer Science 2025-02-04 Anand Jerry George , Nicolas Macris

Diffusion Models (DMs) iteratively denoise random samples to produce high-quality data. The iterative sampling process is derived from Stochastic Differential Equations (SDEs), allowing a speed-quality trade-off chosen at inference. Another…

Machine Learning · Computer Science 2024-09-27 Mattias Cross , Anton Ragni

Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or…

Machine Learning · Statistics 2024-11-26 Luhuan Wu , Brian L. Trippe , Christian A. Naesseth , David M. Blei , John P. Cunningham

Diffusion models have emerged as powerful tools for generative tasks, producing high-quality outputs across diverse domains. However, how the generated data responds to the initial noise perturbation in diffusion models remains…

Machine Learning · Computer Science 2025-02-10 Bowen Song , Zecheng Zhang , Zhaoxu Luo , Jason Hu , Wei Yuan , Jing Jia , Zhengxu Tang , Guanyang Wang , Liyue Shen

The task of learning a diffusion-based neural sampler for drawing samples from an unnormalized target distribution can be viewed as a stochastic optimal control problem on path measures. However, the training of neural samplers can be…

Machine Learning · Computer Science 2026-05-20 Wei Guo , Jaemoo Choi , Yuchen Zhu , Molei Tao , Yongxin Chen

Objective: Cone-beam computed tomography (CBCT) provides a low-dose imaging alternative to conventional CT, but suffers from noise, scatter, and artifacts that degrade image quality. Synthetic CT (sCT) aims to translate CBCT to high-quality…

Medical Physics · Physics 2025-09-23 Alzahra Altalib , Chunhui Li , Alessandro Perelli

Diffusion probabilistic models (DPMs) have become a popular approach to conditional generation, due to their promising results and support for cross-modal synthesis. A key desideratum in conditional synthesis is to achieve high…

Computer Vision and Pattern Recognition · Computer Science 2023-02-17 Ye Zhu , Yu Wu , Kyle Olszewski , Jian Ren , Sergey Tulyakov , Yan Yan

Discrete diffusion models are a class of generative models that construct sequences by progressively denoising samples from a categorical noise distribution. Beyond their rapidly growing ability to generate coherent natural language, these…

Computation and Language · Computer Science 2025-12-11 Michael Cardei , Jacob K Christopher , Thomas Hartvigsen , Bhavya Kailkhura , Ferdinando Fioretto

In autonomous driving tasks, trajectory prediction in complex traffic environments requires adherence to real-world context conditions and behavior multimodalities. Existing methods predominantly rely on prior assumptions or generative…

Computer Vision and Pattern Recognition · Computer Science 2024-02-07 Yiming Xu , Hao Cheng , Monika Sester

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel…

Machine Learning · Computer Science 2023-05-24 Han Huang , Leilei Sun , Bowen Du , Weifeng Lv

Discrete diffusion models (DDMs) are a powerful class of generative models for categorical data, but they typically require many function evaluations for a single sample, making inference expensive. Existing acceleration methods either rely…

Machine Learning · Computer Science 2025-12-16 Yansong Gao , Yu Sun

Few-shot image synthesis entails generating diverse and realistic images of novel categories using only a few example images. While multiple recent efforts in this direction have achieved impressive results, the existing approaches are…

Computer Vision and Pattern Recognition · Computer Science 2025-06-03 Parul Gupta , Munawar Hayat , Abhinav Dhall , Thanh-Toan Do

Diffusion Probabilistic Models (DPMs) are a well-established class of diffusion models for unconditional image generation, while SGMSE+ is a well-established conditional diffusion model for speech enhancement. One of the downsides of…

Audio and Speech Processing · Electrical Eng. & Systems 2026-03-11 Bunlong Lay , Timo Gerkmann

While conditional diffusion models are known to have good coverage of the data distribution, they still face limitations in output diversity, particularly when sampled with a high classifier-free guidance scale for optimal image quality or…

Computer Vision and Pattern Recognition · Computer Science 2024-05-14 Seyedmorteza Sadat , Jakob Buhmann , Derek Bradley , Otmar Hilliges , Romann M. Weber

Modelling partial differential equations (PDEs) is of crucial importance in science and engineering, and it includes tasks ranging from forecasting to inverse problems, such as data assimilation. However, most previous numerical and machine…

Recent advances in denoising diffusion probabilistic models have shown great success in image synthesis tasks. While there are already works exploring the potential of this powerful tool in image semantic segmentation, its application in…

Computer Vision and Pattern Recognition · Computer Science 2023-09-19 Xinrong Hu , Yu-Jen Chen , Tsung-Yi Ho , Yiyu Shi

Generative models inspired by dynamical transport of measure -- such as flows and diffusions -- construct a continuous-time map between two probability densities. Conventionally, one of these is the target density, only accessible through…

Machine Learning · Computer Science 2024-09-24 Michael S. Albergo , Mark Goldstein , Nicholas M. Boffi , Rajesh Ranganath , Eric Vanden-Eijnden
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